1-(8-methoxy-4H-1,3-benzodioxin-6-yl)propan-2-one

C12H14O4 — CID 83890476

IUPAC1-(8-methoxy-4H-1,3-benzodioxin-6-yl)propan-2-one
SMILESCOc1cc(CC(C)=O)cc2c1OCOC2
InChIInChI=1S/C12H14O4/c1-8(13)3-9-4-10-6-15-7-16-12(10)11(5-9)14-2/h4-5H,3,6-7H2,1-2H3
InChIKeyJAKBPJYAZQRBQB-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.69
Rot. Bonds3

About 1-(8-methoxy-4H-1,3-benzodioxin-6-yl)propan-2-one

1-(8-methoxy-4H-1,3-benzodioxin-6-yl)propan-2-one (PubChem CID 83890476) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 1-(8-methoxy-4H-1,3-benzodioxin-6-yl)propan-2-one.

Molecular Properties

Compound Name1-(8-methoxy-4H-1,3-benzodioxin-6-yl)propan-2-one
PubChem CID83890476
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name1-(8-methoxy-4H-1,3-benzodioxin-6-yl)propan-2-one
SMILESCOc1cc(CC(C)=O)cc2c1OCOC2
InChIInChI=1S/C12H14O4/c1-8(13)3-9-4-10-6-15-7-16-12(10)11(5-9)14-2/h4-5H,3,6-7H2,1-2H3
InChIKeyJAKBPJYAZQRBQB-UHFFFAOYSA-N
XLogP1.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(8-bromo-4H-1,3-benzodioxin-6-yl)propan-2-one
CID 83903509
2-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 117297220
1-(5-methoxy-4H-1,3-benzodioxin-8-yl)propan-2-one
CID 83890478
2-(8-fluoro-4H-1,3-benzodioxin-6-yl)acetic acid
CID 83885706
1-(4-bromo-3-methoxy-5-methylphenyl)propan-2-one
CID 84805482
2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid
CID 170895488
methyl 2-amino-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)propanoate
CID 170883507
1-(6-methyl-4H-1,3-benzodioxin-8-yl)ethanone
CID 83877982
(E)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 94669794
1-[3-methoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]ethanone
CID 2128201
1-(8-bromo-4H-1,3-benzodioxin-6-yl)ethanone
CID 83901380
3-ethoxy-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-methoxybenzamide
CID 55663401

Frequently Asked Questions

What is the IUPAC name of 1-(8-methoxy-4H-1,3-benzodioxin-6-yl)propan-2-one?
The IUPAC name of 1-(8-methoxy-4H-1,3-benzodioxin-6-yl)propan-2-one (CID 83890476) is 1-(8-methoxy-4H-1,3-benzodioxin-6-yl)propan-2-one.
What is the SMILES notation for 1-(8-methoxy-4H-1,3-benzodioxin-6-yl)propan-2-one?
The canonical SMILES for 1-(8-methoxy-4H-1,3-benzodioxin-6-yl)propan-2-one is COc1cc(CC(C)=O)cc2c1OCOC2.
What is the InChIKey of 1-(8-methoxy-4H-1,3-benzodioxin-6-yl)propan-2-one?
The InChIKey is JAKBPJYAZQRBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-8(13)3-9-4-10-6-15-7-16-12(10)11(5-9)14-2/h4-5H,3,6-7H2,1-2H3.
What are the key properties of 1-(8-methoxy-4H-1,3-benzodioxin-6-yl)propan-2-one?
1-(8-methoxy-4H-1,3-benzodioxin-6-yl)propan-2-one has a molecular weight of 222.24 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methoxy-4H-1,3-benzodioxin-6-yl)propan-2-one is sourced from PubChem (CID 83890476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).